GENERAL INFO

Title: /Cluster_(O) HS_Co-H2O_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H6CoFeN10O
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3653.14077198 Eh
Zero-point correction 0.126098 Eh
Thermal correction to Energy 0.148654 Eh
Thermal correction to Enthalpy 0.149598 Eh
Thermal correction to Gibbs Free Energy 0.072230 Eh
Sum of electronic and zero-point Energies -3653.014674 Eh
Sum of electronic and thermal Energies -3652.992118 Eh
Sum of electronic and thermal Enthalpies -3652.991174 Eh
Sum of electronic and thermal Free Energies -3653.068542 Eh

Spin

S^2

S**2 before annihilation = 8.7924

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.5426 -1.0733 1.2729 52.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9173 -122.4356 -140.8240 2.4503 0.6705 2.5035

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